1-hydroxy-3-[(4-nitrophenyl)methoxy]xanthen-9-one
Formula:C20H13NO6
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
1-hydroxy-3-[(4-nitrophenyl)methoxy]xanthen-9-one is a drug-like molecule.
| MolName | 1-hydroxy-3-[(4-nitrophenyl)methoxy]xanthen-9-one |
| MolecularFormula | C20H13NO6 |
| Smiles | [O-][N+](c1ccc(COc(cc2O)cc(Oc3c4cccc3)c2C4=O)cc1)=O |
| InChI | InChI=1S/C20H13NO6/c22-16-9-14(26-11-12-5-7-13(8-6-12)21(24)25)10-18-19(16)20(23)15-3-1-2-4-17(15)27-18/h1-10,22H,11H2 |
| InChIK | JCPBZASOZQCAIR-UHFFFAOYSA-N |
| TotalMolweight | 363.324 |
| Molweight | 363.324 |
| MonoisotopicMass | 363.074289 |
| CLogP | 3.4474 |
| CLogS | -6.432 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 260.81 |
| Relative PSA | 0.29355 |
| PolarSurfaceArea | 101.58 |
| Druglikeness | -6.3969 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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